2-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}acetic acid

• ChemBase ID: 252073
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c12n(c(CC(=O)O)cs2)cc(n1)C
• Canonical SMILES: OC(=O)Cc1csc2n1cc(n2)C
• InChI: InChI=1S/C8H8N2O2S/c1-5-3-10-6(2-7(11)12)4-13-8(10)9-5/h3-4H,2H2,1H3,(H,11,12)
• InChIKey: CTNHTIHQPGDYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methylimidazo[2,1-b][1,3]thiazol-3-yl}acetic acid
• IUPAC Traditional name: {6-methylimidazo[2,1-b][1,3]thiazol-3-yl}acetic acid
• Synonyms: (6-methylimidazo[2,1-b][1,3]thiazol-3-yl)acetic acid

Database IDs

• CAS Number: 68347-90-0
• MDL Number: MFCD02070156
• PubChem SID: 164307983
• PubChem CID: 12461970

CALCULATED PROPERTIES

• Acid pKa: 3.526522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9991332
• LogD (pH = 7.4): -2.6451302
• Log P: -0.58070016
• Molar Refractivity: 59.289 cm^3
• Polarizability: 18.040667 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%